1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

C20H19F3O4 — CID 91719997

IUPAC1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-10-6-7-11-16(15)19(25)27-17(20(21,22)23)14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKeyNULJIZNCIIFYQB-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.96
Rot. Bonds6

About 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91719997) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91719997
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-10-6-7-11-16(15)19(25)27-17(20(21,22)23)14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKeyNULJIZNCIIFYQB-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91719997) is 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is NULJIZNCIIFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-10-6-7-11-16(15)19(25)27-17(20(21,22)23)14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).